Related papers: Massively parallel quantum chemical density matrix…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage is expected to appear. In quantum…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
We have studied the ionic--neutral curve crossing between the two lowest ^1 Sigma^+ states of LiF in order to demonstrate the efficiency of the quantum chemistry version of the density matrix renormalization group method (QC-DMRG). We show…
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group…
We summarize recent efforts to develop an angular-momentum-conserving variant of the Density Matrix Renormalization Group method into a practical truncation strategy for large-scale shell model calculations of atomic nuclei. Following a…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
Reconstruction of density matrices is important in NMR quantum computing. An analysis is made for a 2-qubit system by using the error matrix method. It is found that the state tomography method determines well the parameters that are…
We introduce the density matrix renormalization group (DMRG) method as an efficient computational tool for one-exciton approximations with off-diagonal disorder. This method allows us to reduce the computational effort by targetting only a…
We describe the use of the Density Matrix Renormalization Group method as a means of approximately solving large-scale nuclear shell-model problems. We focus on an angular-momentum-conserving variant of the method and report test results…
In this work, we propose a quantum unitary downfolding formalism based on the driven similarity renormalization group (QDSRG) that may be combined with quantum algorithms for both noisy and fault-tolerant hardware. The QDSRG is a classical…
The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical…
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density…
We generalize the spectral sum rule preserving density matrix numerical renormalization group (DM-NRG) method in such a way that it can make use of an arbitrary number of not necessarily Abelian, local symmetries present in the quantum…
Quantum computing offers the potential for computational abilities that can go beyond classical machines. However, they are still limited by several challenges such as noise, decoherence, and gate errors. As a result, efficient classical…
We propose a new concept upon the renormalization group (RG) procedure for an interacting many-electron correlated system in the framework of natural orbitals, and formulate an algorithm for this RG approach. To demonstrate its…
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular…
Nanoscale topological spin textures in magnetic systems are emerging as promising candidates for scalable quantum architectures. Despite their potential as qubits, previous studies have been limited to semiclassical approaches, leaving a…